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  • A fully automated approach to calculate the melting temperature of elemental crystals

    Li-Fang Zhu | Jan Janssen | Shoji Ishibashi | Fritz Körmann | Blazej Grabowski | Joerg Neugebauer

    Computational Materials Science 187, 110065

  • Generalized dipole correction for charged surfaces in the repeated-slab approach

    Christoph Freysoldt | Arpit Mishra | Michael Ashton | Joerg Neugebauer

    Physical Review B 102, 045403

  • Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy

    Huan Zhao | Liam Huber | Wenjun Lu | Nicolas J. Peter | Dayong An | Frédéric De Geuser | Gerhard Dehm | Dirk Ponge | Joerg Neugebauer | Baptiste Gault | Dierk Raabe

    Physical Review Letters 124, 106102

  • pyiron: An integrated development environment for computational materials science

    Jan Janssen | Sudarsan Surendralal | Yury Lysogorskiy | Mira Todorova | Tilmann Hickel | Ralf Drautz | Jörg Neugebauer

    Computational Materials Science 163, 24-26

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